methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate

C12H9Br2N3O2 — CID 66449466

IUPACmethyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2cc(Br)ccc2Br)n1
InChIInChI=1S/C12H9Br2N3O2/c1-19-12(18)10-5-15-6-11(17-10)16-9-4-7(13)2-3-8(9)14/h2-6H,1H3,(H,16,17)
InChIKeyORHWGJWKTHGCFC-UHFFFAOYSA-N
MW387.03 g/mol
LogP3.53
Rot. Bonds3

About methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate

methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate (PubChem CID 66449466) has the molecular formula C12H9Br2N3O2 and a molecular weight of 387.03 g/mol. Its IUPAC name is methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate
PubChem CID66449466
Molecular FormulaC12H9Br2N3O2
Molecular Weight387.03 g/mol
Exact Mass384.91
IUPAC Namemethyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2cc(Br)ccc2Br)n1
InChIInChI=1S/C12H9Br2N3O2/c1-19-12(18)10-5-15-6-11(17-10)16-9-4-7(13)2-3-8(9)14/h2-6H,1H3,(H,16,17)
InChIKeyORHWGJWKTHGCFC-UHFFFAOYSA-N
XLogP3.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.03
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate (CID 66449466) is methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate is COC(=O)c1cncc(Nc2cc(Br)ccc2Br)n1.
What is the InChIKey of methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate?
The InChIKey is ORHWGJWKTHGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3O2/c1-19-12(18)10-5-15-6-11(17-10)16-9-4-7(13)2-3-8(9)14/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate?
methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate has a molecular weight of 387.03 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,5-dibromoanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 66449466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).